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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/01/1540177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1540177
loop_
_publ_author_name
'Jorgensen, J.D.'
'Dabrowski, B.'
'Pei, S.'
'Richards, D.R.'
'Hinks, D.G.'
_publ_section_title
;
 Structure of the interstitial oxygen defect in La2 Ni O4+delta
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              2187
_journal_page_last               2199
_journal_volume                  40
_journal_year                    1989
_chemical_formula_sum            'La2 Ni O4'
_chemical_name_systematic        'La2 (Ni O4)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2 (-x,z,y)'
_symmetry_space_group_name_H-M   'C m c a (-a,c,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4656
_cell_length_b                   5.5327
_cell_length_c                   12.5547
_cell_volume                     379.648
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Jorgensen_PRBMDO_1989_1141.cif
_cod_data_source_block           La2Ni1O4
_cod_original_cell_volume        379.6482
_cod_original_sg_symbol_H-M      'B m a b'
_cod_original_formula_sum        'La2 Ni1 O4'
_cod_database_code               1540177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x,-y,-z
-x+1/2,-y+1/2,z
-x,-y,-z
x-1/2,-y-1/2,z
-x,y,z
x-1/2,y-1/2,-z
x+1/2,y,z+1/2
-x+1,y+1/2,-z+1/2
x+1/2,-y,-z+1/2
-x+1,-y+1/2,z+1/2
-x+1/2,-y,-z+1/2
x,-y-1/2,z+1/2
-x+1/2,y,z+1/2
x,y-1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni1 Ni+2 0 0 0 1 0.0
O3 O-2 0.25 0.25 0.23 0.005 0.0
La1 La+3 0 -0.0099 0.3636 1 0.0
O1 O-2 0.25 0.25 -0.0087 1 0.0
O2 O-2 0 0.0364 0.1793 1 0.0
O4 O-2 -0.064 -0.064 0.173 0.01 0.0
